The CP2K project : input section MC

Section MC

Index of all sections. This section is located at __ROOT__%MOTION%MC.

This section sets parameters to set up a MonteCarlo calculation. This section can not be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

NSTEP
NSTEP {integer}
Specifies the number of MC cycles.
This optional keyword expects an integer. Default value: 100
IPRINT
IPRINT {integer}
Prints coordinate/cell/etc information every IPRINT steps.
This optional keyword expects an integer. Default value: 1
NMOVES
NMOVES {integer}
Specifies the number of classical moves between energy evaluations.
This optional keyword expects an integer. Default value: 4
NSWAPMOVES
NSWAPMOVES {integer}
How many insertions to try per swap move.
This optional keyword expects an integer. Default value: 16
LBIAS
LBIAS {logical}
Dictates if we presample moves with a different potential.
This optional keyword expects a logical. Default value: F
LSTOP
LSTOP {logical}
Makes nstep in terms of steps, instead of cycles.
This optional keyword expects a logical. Default value: F
LDISCRETE
LDISCRETE {logical}
Changes the volume of the box in discrete steps, one side at a time.
This optional keyword expects a logical. Default value: F
RESTART
RESTART {logical}
Read initial configuration from restart file.
This optional keyword expects a logical. Default value: F
IUPVOLUME
IUPVOLUME {integer}
Every iupvolume steps update maximum volume displacement.
This optional keyword expects an integer. Default value: 10000
IUPTRANS
IUPTRANS {integer}
Every iuptrans steps update maximum translation.
This optional keyword expects an integer. Default value: 10000
NVIRIAL
NVIRIAL {integer}
Use this many random orientations to compute the second virial coefficient (ENSEMBLE=VIRIAL)
This optional keyword expects an integer. Default value: 1000
ENSEMBLE
PROGRAM (TRADITIONAL|GEMC_NVT|GEMC_NPT|VIRIAL)
Specify the type of simulation
This optional keyword expects a keyword. Default value: TRADITIONAL
valid keywords: TRADITIONAL, GEMC_NVT, GEMC_NPT, VIRIAL
RESTART_FILE_NAME
RESTART_FILE_NAME {filename}
Name of the restart file for MC information.
This optional keyword expects a string. Default value:
MOVES_FILE_NAME
MOVES_FILE_NAME {filename}
The file to print the move statistics to.
This optional keyword expects a string. Default value:
MOLECULES_FILE_NAME
MOLECULES_FILE_NAME {filename}
The file to print the number of molecules to.
This optional keyword expects a string. Default value:
COORDINATE_FILE_NAME
COORDINATE_FILE_NAME {filename}
The file to print the current coordinates to.
This optional keyword expects a string. Default value:
ENERGY_FILE_NAME
ENERGY_FILE_NAME {filename}
The file to print current energies to.
This optional keyword expects a string. Default value:
DATA_FILE_NAME
DATA_FILE_NAME {filename}
The file to print current configurational info to.
This optional keyword expects a string. Default value:
CELL_FILE_NAME
CELL_FILE_NAME {filename}
The file to print current cell length info to.
This optional keyword expects a string. Default value:
MAX_DISP_FILE_NAME
MAX_DISP_FILE_NAME {filename}
The file to print current maximum displacement info to.
This optional keyword expects a string. Default value:
BOX2_FILE_NAME
BOX2_FILE_NAME {filename}
For GEMC, the name of the input file for the other box.
This optional keyword expects a string. Default value:
PRESSURE
PRESSURE {real}
The pressure for NpT simulations, in bar.
This required keyword expects a real
TEMPERATURE
TEMPERATURE {real}
The temperature of the simulation, in Kelvin.
This required keyword expects a real
PMSWAP
PMSWAP {real}
The probability of attempting a swap move.
This optional keyword expects a real. Default value: 0.0000000000000000E+00
PMSWAP_MOL
PMSWAP_MOL {real} {real} ...
The probability of attempting a molecule swap of a given molecule type.
This required keyword expects a list of reals
PMVOLUME
PMVOLUME {real}
The probability of attempting a volume move.
This optional keyword expects a real. Default value: 0.0000000000000000E+00
PMVOL_BOX
PMVOL_BOX {real}
The probability of attempting a volume move on this box (GEMC_NpT).
This optional keyword expects a real. Default value: 1.0000000000000000E+00
PMROT_MOL
PMROT_MOL {real} {real} ...
The probability of attempting a molecule rotation of a given molecule type.
This required keyword expects a list of reals
PMTRAION
PMTRAION {real}
The probability of attempting a conformational change.
This required keyword expects a real
PMTRAION_MOL
PMTRAION_MOL {real} {real} ...
The probability of attempting a conformational change of a given molecule type.
This required keyword expects a list of reals
PMTRANS
PMTRANS {real}
The probability of attempting a molecule translation.
This required keyword expects a real
PMTRANS_MOL
PMTRANS_MOL {real} {real} ...
The probability of attempting a molecule translation of a given molecule type.
This required keyword expects a list of reals
RMVOLUME
RMVOLUME {real}
Maximum volume displacement, in angstrom**3.
This required keyword expects a real
AVBMC_ATOM
AVBMC_ATOM {integer} {integer} ...
The target atom for an AVBMC swap move for each molecule type.
This required keyword expects a list of integers
RMBOND
RMBOND {real} {real} ...
Maximum bond length displacement, in angstroms, for each molecule type.
This required keyword expects a list of reals
RMANGLE
RMANGLE {real} {real} ...
Maximum bond angle displacement, in degrees, for each molecule type.
This required keyword expects a list of reals
RMDIHEDRAL
RMDIHEDRAL {real} {real} ...
Maximum dihedral angle distplacement, in degrees, for each molecule type.
This required keyword expects a list of reals
RMROT
RMROT {real} {real} ...
Maximum rotational displacement, in degrees, for each molecule type.
This required keyword expects a list of reals
RMTRANS
RMTRANS {real} {real} ...
Maximum translational displacement, in angstroms, for each molecule type.
This required keyword expects a list of reals
VIRIAL_TEMPS
VIRIAL_TEMPS {real} {real} ...
The temperatures you wish to compute the virial coefficient for. Only used if ensemble=VIRIAL.
This required keyword expects a list of reals
AVBMC_RMIN
AVBMC_RMIN {real} {real} ...
The inner radius for an AVBMC swap move, in angstroms for every molecule type.
This required keyword expects a list of reals
AVBMC_RMAX
AVBMC_RMAX {real} {real} ...
The outer radius for an AVBMC swap move, in angstroms, for every molecule type.
This required keyword expects a list of reals
PMAVBMC
PMAVBMC {real}
The probability of attempting an AVBMC swap move.
This optional keyword expects a real. Default value: 0.0000000000000000E+00
PMAVBMC_MOL
PMAVBMC_MOL {real} {real} ...
The probability of attempting an AVBMC swap move on each molecule type.
This required keyword expects a list of reals
PBIAS
PBIAS {real} {real} ...
The probability of swapping to an inner region in an AVBMC swap move for each molecule type.
This required keyword expects a list of reals
DISCRETE_STEP
DISCRETE_STEP {real}
The size of the discrete volume move step, in angstroms.
This optional keyword expects a real. Default value: 1.0000000000000000E+00
ETA
ETA {real} {real} ...
The free energy bias (in Kelvin) for swapping a molecule of each type into this box.
This required keyword expects a list of reals


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